(2S)-3-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetamido]butanoic acid

• ChemBase ID: 219482
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C16H20N2O3/c1-9(2)15(16(20)21)18-14(19)8-12-10(3)17-13-7-5-4-6-11(12)13/h4-7,9,15,17H,8H2,1-3H3,(H,18,19)(H,20,21)/t15-/m0/s1
• InChIKey: PUABVZNCMGZJHV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164275392
• PubChem CID: 16409387

CALCULATED PROPERTIES

• Acid pKa: 4.206122
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9473998
• LogD (pH = 7.4): -0.76898825
• Log P: 2.2602937
• Molar Refractivity: 79.8948 cm^3
• Polarizability: 31.895754 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds